Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.830 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.166 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 100.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 291.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 233.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 58.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 291.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 164.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 247.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 164.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 247.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 291.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 291.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 291.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 247.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 201.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 164.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 247.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 291.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 291.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 247.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 82.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 164.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 174.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 164.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 174.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 58.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 164.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 233.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 174.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 291.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 174.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 247.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 233.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 247.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 291.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 233.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 233.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 291.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 233.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 291.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 291.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 116.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 164.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 116.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 164.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 247.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 174.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 247.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 58.3 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 82.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 20 | 20 | 0 | 0 | 0 |
20 | 88 | 20 | 0 | 0 | 0 |
20 | 20 | 88 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.4 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 12.4 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 12.4 | 0 | 0 | 0 |
0 | 0 | 0 | 50.2 | 0 | 0 |
0 | 0 | 0 | 0 | 50.2 | 0 |
0 | 0 | 0 | 0 | 0 | 50.2 |
Shear Modulus GV26 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
45.25 | -0.00 | -0.00 |
-0.00 | 45.25 | 0.00 |
-0.00 | 0.00 | 45.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
61.10 | -0.00 | -0.00 |
-0.00 | 61.10 | 0.00 |
-0.00 | 0.00 | 61.10 |
Polycrystalline dielectric constant
εpoly∞
45.25
|
Polycrystalline dielectric constant
εpoly
61.10
|
Refractive Index n6.73 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiInPt2 (mp-862774) | 0.0000 | 0.000 | 3 |
YbPaPt2 (mp-865841) | 0.0000 | 0.000 | 3 |
LuHfRu2 (mp-865846) | 0.0000 | 0.000 | 3 |
SmMgHg2 (mp-867181) | 0.0000 | 0.000 | 3 |
LaBiAu2 (mp-867908) | 0.0000 | 0.038 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
K3Zr (mp-973265) | 0.0000 | 0.978 | 2 |
SiBi3 (mp-972837) | 0.0000 | 0.434 | 2 |
NaTm3 (mp-976863) | 0.0000 | 0.324 | 2 |
Tc3H (mp-972237) | 0.0000 | 0.676 | 2 |
PrW3 (mp-975787) | 0.0000 | 0.765 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi Au |
Final Energy/Atom-3.6238 eV |
Corrected Energy-14.4954 eV
-14.4954 eV = -14.4954 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)